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  • Optimization of Generator Reward Functions Targeting Non-covalent KRAS Inhibitors

    Date
    Journal
    ChemRxiv
    Author
    Casey Galvin, Masakazu Atobe, Tasuku Ishida

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    Date
    Journal
    ChemRxiv
    Author
    Casey Galvin, Masakazu Atobe, Tasuku Ishida

  • kMoL: an open-source machine and federated learning library for drug discovery

    Date
    Journal
    Journal of Cheminformatics
    Author
    Romeo Cozac, Haris Hasic, Jun Jin Choong, Vincent Richard, Loic Beheshti, Cyrille Froehlich

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    Date
    Journal
    Journal of Cheminformatics
    Author
    Romeo Cozac, Haris Hasic, Jun Jin Choong, Vincent Richard, Loic Beheshti, Cyrille Froehlich

  • SMILESFORMER: LANGUAGE MODEL FOR MOLECULAR DESIGN

    Date
    Journal
    MLDD workshop, ICLR 2023
    Author
    Joshua Owoyemi, Nazim Medzhidov

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    Date
    Journal
    MLDD workshop, ICLR 2023
    Author
    Joshua Owoyemi, Nazim Medzhidov

  • A Graph Convolutional Network for Elution Order Prediction in Chromatographic Enantioseparation

    Date
    Journal
    ChemRxiv
    Author
    Casey Galvin, Kanji Nagai, Yu Kaneko, Shinya Yuki

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    Date
    Journal
    ChemRxiv
    Author
    Casey Galvin, Kanji Nagai, Yu Kaneko, Shinya Yuki

  • Self-Supervised Learning for Molecular Property Prediction

    Date
    Journal
    NeurIPS Workshop
    Author
    Laurent Dillard, Shinya Yuki

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    Date
    Journal
    NeurIPS Workshop
    Author
    Laurent Dillard, Shinya Yuki

  • An Interpretability-augmented Genetic Expert for Deep Molecular Optimization

    Date
    Journal
    NeurIPS Workshop
    Author
    Pierre Wüthrich, Jun Jin Choong, Shinya Yuki

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    Date
    Journal
    NeurIPS Workshop
    Author
    Pierre Wüthrich, Jun Jin Choong, Shinya Yuki

  • AIM for Healthcare in Africa

    Date
    Journal
    Artificial Intelligence in Medicine
    Author
    Ayomide Owoyemi, Adenekan Osiyemi, Joshua Owoyemi & Andy Boyd

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    Date
    Journal
    Artificial Intelligence in Medicine
    Author
    Ayomide Owoyemi, Adenekan Osiyemi, Joshua Owoyemi & Andy Boyd

  • Predicting inhibitors for SARS-CoV-2 RNA-dependent RNA polymerase using machine learning and virtual screening

    Date
    Journal
    SAR News No.40
    Author
    Nazim Medzhidov, Shinya Yuki

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    Date
    Journal
    SAR News No.40
    Author
    Nazim Medzhidov, Shinya Yuki

  • Predicting inhibitors for SARS-CoV-2 RNA-dependent RNA polymerase using machine learning and virtual screening

    Date
    Journal
    arXiv
    Author
    Romeo Cozac, Nazim Medzhidov, Shinya Yuki

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    Date
    Journal
    arXiv
    Author
    Romeo Cozac, Nazim Medzhidov, Shinya Yuki